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CAS Number: 16197-92-5

SMILES : CC(c1ccccc1)OC(=O)C


MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 223.12 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.9 (Mean VP of Antoine & Grain methods)

BP (exp database): 94-95 @ 12 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 481.1

log Kow used: 2.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 446.7 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.030E-005 atm-m3/mole (5.097E+000 Pa-m3/mole)

VP: 0.112 mm Hg (source: MPBPVP)

WS: 481 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.50 (KowWin est)

Log Kaw used: -3.114 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.614

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9716

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9985 (weeks )

Biowin4 (Primary Survey Model) : 3.8447 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5995

Biowin6 (MITI Non-Linear Model): 0.7565

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6229

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 13.9 Pa (0.104 mm Hg)

Log Koa (Koawin est ): 5.614

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.16E-007

Octanol/air (Koa) model: 1.01E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.81E-006

Mackay model : 1.73E-005

Octanol/air (Koa) model: 8.07E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.9394 E-12 cm3/molecule-sec

Half-Life = 1.347 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.166 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.26E-005 (Junge-Pankow, Mackay avg)

8.07E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 187.7 L/kg (MCI method)

Log Koc: 2.273 (MCI method)

Koc : 174.7 L/kg (Kow method)

Log Koc: 2.242 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.205E-001 L/mol-sec

Kb Half-Life at pH 8: 66.571 days

Kb Half-Life at pH 7: 1.823 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.316 (BCF = 20.68 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6225 days (HL = 0.02385 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.857 (BCF = 7.192)

Log BAF Arnot-Gobas method (upper trophic) = 0.857 (BAF = 7.192)

log Kow used: 2.50 (estimated)

Volatilization from Water:

Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 41.22 hours (1.717 days)

Half-Life from Model Lake : 557.1 hours (23.21 days)

Removal In Wastewater Treatment:

Total removal: 4.09 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.97 percent

Total to Air: 1.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.52 32.3 1000

Water 25.5 360 1000

Soil 71.7 720 1000

Sediment 0.232 3.24e+003 0

Persistence Time: 449 hr

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